morsefit.driver module

Defines the driver function for the fitter

morsefit.driver.main()

The main driver function for the fitter

The cut-off is given as an optional command line argument, with the actual files for the configurations given as positional arguments. The cut-off defaults to no cut-off given, and the initial guesses for the Morse potential parameters defaults to be in the file morse.inp.

morsefit.driver.write_param(morse_guess, res_param)

Writes the fitted Morse parameters

Parameters:

• morse_guess – The guess for the Morse potential, for the information about the elements.
• res_param – The result parameters, in the numpy array.